# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Rb7SrSc2B15O30
_database_code_depnum_ccdc_archive 'CCDC 2218889'
loop_
_audit_author_name
_audit_author_address
'Wenhao Liu'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B15 O30 Rb7 Sc2 Sr1'
_chemical_formula_sum            'B15 O30 Rb7 Sc2 Sr'
_chemical_formula_weight         1417.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   13.3256(10)
_cell_length_b                   13.3256(10)
_cell_length_c                   14.8199(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2279.0(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.439
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.806
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                797
_reflns_number_total             1132
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.897
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.289
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(6)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+117.4507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.81(6)
 0.19(6)
2. Restrained distances
 O3-B3
 1.36 with sigma of 0.02
 O4-B2
 1.35 with sigma of 0.02
 O4-B3
 1.35 with sigma of 0.02
 O1-B1
 1.47 with sigma of 0.02
 O2-B1
 1.46 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Sc) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.4547(2) 1.0000 0.5000 0.0289(8) Uani 1 2 d S T P . .
Rb2 Rb 0.6667 0.8098(2) 0.3333 0.0336(9) Uani 1 2 d S T P . .
Rb3 Rb 0.3333 0.6667 0.6667 0.0342(14) Uani 1 6 d S T P . .
Sc Sc 0.3333 0.6667 0.3888(3) 0.0007(10) Uani 1 3 d S TU P . .
Sr Sr 1.0000 1.0000 0.5000 0.0544(19) Uani 1 6 d S T P . .
O1 O 0.5281(12) 0.8618(12) 0.5870(8) 0.025(3) Uani 1 1 d D . . . .
O2 O 0.6038(12) 1.0406(12) 0.6638(11) 0.035(4) Uani 1 1 d D . . . .
O3 O 0.4917(12) 0.7299(13) 0.4672(10) 0.034(4) Uani 1 1 d D . . . .
O4 O 0.6742(10) 0.8235(12) 0.5403(12) 0.037(4) Uani 1 1 d D . . . .
B1 B 0.5951(19) 0.9284(19) 0.6667 0.030(9) Uani 1 2 d DS T P . .
O5 O 0.8626(12) 0.9257(16) 0.6070(13) 0.049(4) Uani 1 1 d . U . . .
B2 B 0.750(3) 0.898(2) 0.604(2) 0.052(9) Uani 1 1 d D . . . .
B3 B 0.5634(17) 0.8032(19) 0.5284(15) 0.026(6) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O1 2.795(13) 5_676 ?
Rb1 O1 2.795(13) . ?
Rb1 O2 3.009(16) . ?
Rb1 O2 3.009(16) 5_676 ?
Rb1 O3 2.925(16) 2_665 ?
Rb1 O3 2.925(16) 6_666 ?
Rb1 O4 3.269(14) 2_665 ?
Rb1 O4 3.269(14) 6_666 ?
Rb1 B1 3.506(4) . ?
Rb1 B1 3.506(4) 15_564 ?
Rb1 B3 3.35(2) 2_665 ?
Rb1 B3 3.35(2) 6_666 ?
Rb2 O2 2.937(15) 5_676 ?
Rb2 O2 2.937(15) 15_564 ?
Rb2 O3 2.833(14) . ?
Rb2 O3 2.833(14) 18_655 ?
Rb2 O4 3.071(17) . ?
Rb2 O4 3.071(17) 18_655 ?
Rb2 B1 3.49(3) 15_564 ?
Rb2 O5 3.28(2) 4_556 ?
Rb2 O5 3.28(2) 14_654 ?
Rb2 B2 3.54(2) 15_564 ?
Rb2 B3 3.18(2) 18_655 ?
Rb2 B3 3.18(2) . ?
Rb3 O1 2.853(15) 12_556 ?
Rb3 O1 2.853(15) 3_565 ?
Rb3 O1 2.853(15) 10_456 ?
Rb3 O1 2.853(15) . ?
Rb3 O1 2.853(15) 11_566 ?
Rb3 O1 2.853(15) 2_665 ?
Rb3 B3 3.37(2) 2_665 ?
Rb3 B3 3.37(2) 12_556 ?
Rb3 B3 3.37(2) 11_566 ?
Rb3 B3 3.37(2) . ?
Rb3 B3 3.37(2) 3_565 ?
Rb3 B3 3.37(2) 10_456 ?
Sc Rb2 3.9461(11) 2_665 ?
Sc Rb2 3.9462(11) 3_565 ?
Sc Sr 3.293(5) 13_444 ?
Sc O3 2.176(15) 2_665 ?
Sc O3 2.176(15) . ?
Sc O3 2.176(15) 3_565 ?
Sc O5 2.331(18) 14_654 ?
Sc O5 2.331(18) 13_444 ?
Sc O5 2.331(18) 15_564 ?
Sr O5 2.244(16) 4_556 ?
Sr O5 2.244(16) 2_765 ?
Sr O5 2.244(16) 5_676 ?
Sr O5 2.244(16) 3_675 ?
Sr O5 2.244(16) . ?
Sr O5 2.244(16) 6_766 ?
Sr B2 3.29(3) 3_675 ?
Sr B2 3.29(3) . ?
Sr B2 3.29(3) 4_556 ?
Sr B2 3.29(3) 2_765 ?
Sr B2 3.29(3) 6_766 ?
Sr B2 3.29(3) 5_676 ?
O1 B1 1.479(18) . ?
O1 B3 1.40(3) . ?
O2 Rb2 2.937(15) 8_665 ?
O2 B1 1.441(17) . ?
O2 B2 1.35(3) 10_456 ?
O3 Rb1 2.925(16) 3_565 ?
O3 B3 1.33(2) . ?
O4 Rb1 3.269(14) 3_565 ?
O4 B2 1.38(2) . ?
O4 B3 1.37(2) . ?
B1 Rb1 3.506(4) 8_665 ?
B1 Rb2 3.49(3) 8_665 ?
B1 O1 1.479(18) 10_456 ?
B1 O2 1.441(17) 10_456 ?
O5 Rb2 3.28(2) 9_565 ?
O5 Sc 2.331(18) 7 ?
O5 B2 1.36(3) . ?
B2 Rb1 3.64(3) 8_665 ?
B2 Rb2 3.67(3) 9_565 ?
B2 Rb2 3.54(2) 8_665 ?
B2 O2 1.35(3) 10_456 ?
B3 Rb1 3.35(2) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rb1 O1 94.4(6) 5_676 . ?
O1 Rb1 O2 47.9(4) . . ?
O1 Rb1 O2 47.9(4) 5_676 5_676 ?
O1 Rb1 O2 84.0(4) 5_676 . ?
O1 Rb1 O2 84.0(4) . 5_676 ?
O1 Rb1 O3 75.1(4) 5_676 6_666 ?
O1 Rb1 O3 131.5(4) 5_676 2_665 ?
O1 Rb1 O3 75.1(4) . 2_665 ?
O1 Rb1 O3 131.5(4) . 6_666 ?
O1 Rb1 O4 161.6(4) 5_676 2_665 ?
O1 Rb1 O4 100.3(4) . 2_665 ?
O1 Rb1 O4 161.6(4) . 6_666 ?
O1 Rb1 O4 100.3(4) 5_676 6_666 ?
O1 Rb1 B1 23.9(3) . . ?
O1 Rb1 B1 23.9(3) 5_676 15_564 ?
O1 Rb1 B1 90.3(4) . 15_564 ?
O1 Rb1 B1 90.3(4) 5_676 . ?
O1 Rb1 B3 81.0(5) . 2_665 ?
O1 Rb1 B3 154.5(4) . 6_666 ?
O1 Rb1 B3 154.5(4) 5_676 2_665 ?
O1 Rb1 B3 81.0(5) 5_676 6_666 ?
O2 Rb1 O2 110.5(6) 5_676 . ?
O2 Rb1 O4 114.1(4) 5_676 6_666 ?
O2 Rb1 O4 122.6(4) 5_676 2_665 ?
O2 Rb1 O4 114.1(4) . 2_665 ?
O2 Rb1 O4 122.6(4) . 6_666 ?
O2 Rb1 B1 98.6(3) 5_676 . ?
O2 Rb1 B1 24.0(4) . . ?
O2 Rb1 B1 24.0(4) 5_676 15_564 ?
O2 Rb1 B1 98.6(3) . 15_564 ?
O2 Rb1 B3 106.6(4) 5_676 2_665 ?
O2 Rb1 B3 109.9(5) . 2_665 ?
O2 Rb1 B3 109.9(5) 5_676 6_666 ?
O2 Rb1 B3 106.6(4) . 6_666 ?
O3 Rb1 O2 116.8(4) 2_665 . ?
O3 Rb1 O2 83.7(4) 2_665 5_676 ?
O3 Rb1 O2 83.7(4) 6_666 . ?
O3 Rb1 O2 116.8(4) 6_666 5_676 ?
O3 Rb1 O3 145.3(6) 6_666 2_665 ?
O3 Rb1 O4 102.6(4) 6_666 2_665 ?
O3 Rb1 O4 44.5(4) 6_666 6_666 ?
O3 Rb1 O4 44.5(4) 2_665 2_665 ?
O3 Rb1 O4 102.6(4) 2_665 6_666 ?
O3 Rb1 B1 95.5(5) 6_666 15_564 ?
O3 Rb1 B1 95.5(5) 2_665 . ?
O3 Rb1 B1 107.7(4) 6_666 . ?
O3 Rb1 B1 107.7(4) 2_665 15_564 ?
O3 Rb1 B3 23.1(4) 6_666 6_666 ?
O3 Rb1 B3 126.3(4) 2_665 6_666 ?
O3 Rb1 B3 23.1(4) 2_665 2_665 ?
O3 Rb1 B3 126.3(4) 6_666 2_665 ?
O4 Rb1 O4 67.8(4) 2_665 6_666 ?
O4 Rb1 B1 143.9(3) 6_666 . ?
O4 Rb1 B1 143.9(3) 2_665 15_564 ?
O4 Rb1 B1 107.6(4) 6_666 15_564 ?
O4 Rb1 B1 107.6(5) 2_665 . ?
O4 Rb1 B3 90.2(4) 2_665 6_666 ?
O4 Rb1 B3 23.9(3) 6_666 6_666 ?
O4 Rb1 B3 23.9(3) 2_665 2_665 ?
O4 Rb1 B3 90.2(4) 6_666 2_665 ?
B1 Rb1 B1 96.0(5) 15_564 . ?
B3 Rb1 B1 130.6(5) 2_665 15_564 ?
B3 Rb1 B1 94.8(6) 2_665 . ?
B3 Rb1 B1 94.8(6) 6_666 15_564 ?
B3 Rb1 B1 130.6(5) 6_666 . ?
B3 Rb1 B3 113.4(7) 2_665 6_666 ?
O2 Rb2 O2 48.0(5) 15_564 5_676 ?
O2 Rb2 O4 87.6(4) 5_676 . ?
O2 Rb2 O4 87.6(4) 15_564 18_655 ?
O2 Rb2 O4 87.9(4) 15_564 . ?
O2 Rb2 O4 87.9(4) 5_676 18_655 ?
O2 Rb2 B1 24.0(3) 5_676 15_564 ?
O2 Rb2 B1 24.0(3) 15_564 15_564 ?
O2 Rb2 O5 130.6(4) 5_676 4_556 ?
O2 Rb2 O5 85.3(4) 5_676 14_654 ?
O2 Rb2 O5 85.3(4) 15_564 4_556 ?
O2 Rb2 O5 130.6(4) 15_564 14_654 ?
O2 Rb2 B2 21.7(6) 5_676 15_564 ?
O2 Rb2 B2 63.5(6) 15_564 15_564 ?
O2 Rb2 B3 70.3(5) 15_564 18_655 ?
O2 Rb2 B3 70.3(5) 5_676 . ?
O2 Rb2 B3 89.6(5) 5_676 18_655 ?
O2 Rb2 B3 89.6(5) 15_564 . ?
O3 Rb2 O2 105.5(4) 18_655 5_676 ?
O3 Rb2 O2 70.6(4) . 5_676 ?
O3 Rb2 O2 70.6(4) 18_655 15_564 ?
O3 Rb2 O2 105.5(4) . 15_564 ?
O3 Rb2 O3 175.9(7) 18_655 . ?
O3 Rb2 O4 47.1(4) 18_655 18_655 ?
O3 Rb2 O4 132.7(4) . 18_655 ?
O3 Rb2 O4 132.7(4) 18_655 . ?
O3 Rb2 O4 47.1(4) . . ?
O3 Rb2 B1 88.0(3) 18_655 15_564 ?
O3 Rb2 B1 88.0(3) . 15_564 ?
O3 Rb2 O5 63.3(4) 18_655 4_556 ?
O3 Rb2 O5 118.2(5) . 4_556 ?
O3 Rb2 O5 63.3(4) . 14_654 ?
O3 Rb2 O5 118.2(5) 18_655 14_654 ?
O3 Rb2 B2 74.0(6) . 15_564 ?
O3 Rb2 B2 102.8(6) 18_655 15_564 ?
O3 Rb2 B3 153.6(4) . 18_655 ?
O3 Rb2 B3 24.6(4) 18_655 18_655 ?
O3 Rb2 B3 24.6(4) . . ?
O3 Rb2 B3 153.6(5) 18_655 . ?
O4 Rb2 O4 175.1(5) 18_655 . ?
O4 Rb2 B1 87.5(3) 18_655 15_564 ?
O4 Rb2 B1 87.5(3) . 15_564 ?
O4 Rb2 O5 108.0(4) 18_655 4_556 ?
O4 Rb2 O5 73.7(4) . 4_556 ?
O4 Rb2 O5 108.0(4) . 14_654 ?
O4 Rb2 O5 73.7(4) 18_655 14_654 ?
O4 Rb2 B2 104.2(6) . 15_564 ?
O4 Rb2 B2 71.9(5) 18_655 15_564 ?
O4 Rb2 B3 25.3(4) 18_655 18_655 ?
O4 Rb2 B3 25.3(4) . . ?
O4 Rb2 B3 152.6(4) . 18_655 ?
O4 Rb2 B3 152.6(4) 18_655 . ?
B1 Rb2 B2 41.2(5) 15_564 15_564 ?
O5 Rb2 B1 108.2(2) 14_654 15_564 ?
O5 Rb2 B1 108.2(2) 4_556 15_564 ?
O5 Rb2 O5 143.7(5) 4_556 14_654 ?
O5 Rb2 B2 148.8(6) 4_556 15_564 ?
O5 Rb2 B2 67.3(5) 14_654 15_564 ?
B3 Rb2 B1 79.1(4) 18_655 15_564 ?
B3 Rb2 B1 79.1(4) . 15_564 ?
B3 Rb2 O5 98.9(5) 18_655 14_654 ?
B3 Rb2 O5 98.9(5) . 4_556 ?
B3 Rb2 O5 87.8(5) . 14_654 ?
B3 Rb2 O5 87.8(5) 18_655 4_556 ?
B3 Rb2 B2 82.5(6) . 15_564 ?
B3 Rb2 B2 81.2(6) 18_655 15_564 ?
B3 Rb2 B3 158.3(8) 18_655 . ?
O1 Rb3 O1 126.0(5) 11_566 . ?
O1 Rb3 O1 48.9(5) 11_566 3_565 ?
O1 Rb3 O1 104.1(3) 10_456 11_566 ?
O1 Rb3 O1 126.0(5) 12_556 3_565 ?
O1 Rb3 O1 104.1(3) 12_556 11_566 ?
O1 Rb3 O1 125.7(5) 2_665 11_566 ?
O1 Rb3 O1 104.1(3) 2_665 . ?
O1 Rb3 O1 48.9(5) 2_665 12_556 ?
O1 Rb3 O1 48.9(5) 10_456 . ?
O1 Rb3 O1 126.0(5) 2_665 10_456 ?
O1 Rb3 O1 104.1(3) 2_665 3_565 ?
O1 Rb3 O1 104.1(3) 12_556 10_456 ?
O1 Rb3 O1 125.7(5) 12_556 . ?
O1 Rb3 O1 125.7(5) 10_456 3_565 ?
O1 Rb3 O1 104.1(3) . 3_565 ?
O1 Rb3 B3 109.4(4) . 3_565 ?
O1 Rb3 B3 109.4(4) 3_565 2_665 ?
O1 Rb3 B3 65.9(4) 12_556 2_665 ?
O1 Rb3 B3 109.3(5) 3_565 12_556 ?
O1 Rb3 B3 65.9(4) 3_565 11_566 ?
O1 Rb3 B3 24.2(5) 12_556 12_556 ?
O1 Rb3 B3 146.6(5) 11_566 2_665 ?
O1 Rb3 B3 109.3(5) 11_566 . ?
O1 Rb3 B3 79.9(5) 10_456 11_566 ?
O1 Rb3 B3 24.2(5) 11_566 11_566 ?
O1 Rb3 B3 24.2(5) 2_665 2_665 ?
O1 Rb3 B3 79.9(5) 3_565 . ?
O1 Rb3 B3 109.3(5) 10_456 2_665 ?
O1 Rb3 B3 79.9(5) 11_566 12_556 ?
O1 Rb3 B3 79.9(5) . 2_665 ?
O1 Rb3 B3 109.3(5) 12_556 3_565 ?
O1 Rb3 B3 109.4(4) 11_566 10_456 ?
O1 Rb3 B3 65.9(4) 11_566 3_565 ?
O1 Rb3 B3 65.9(4) . 10_456 ?
O1 Rb3 B3 109.3(5) . 11_566 ?
O1 Rb3 B3 109.4(4) 2_665 . ?
O1 Rb3 B3 65.9(4) 2_665 12_556 ?
O1 Rb3 B3 65.9(4) 10_456 . ?
O1 Rb3 B3 24.2(5) 3_565 3_565 ?
O1 Rb3 B3 24.2(5) . . ?
O1 Rb3 B3 109.4(4) 10_456 12_556 ?
O1 Rb3 B3 79.9(5) 2_665 3_565 ?
O1 Rb3 B3 79.9(5) 12_556 10_456 ?
O1 Rb3 B3 146.6(5) 10_456 3_565 ?
O1 Rb3 B3 146.6(5) . 12_556 ?
O1 Rb3 B3 109.4(4) 12_556 11_566 ?
O1 Rb3 B3 24.2(5) 10_456 10_456 ?
O1 Rb3 B3 109.3(5) 2_665 10_456 ?
O1 Rb3 B3 146.6(5) 2_665 11_566 ?
O1 Rb3 B3 146.6(5) 12_556 . ?
O1 Rb3 B3 146.6(5) 3_565 10_456 ?
B3 Rb3 B3 86.8(5) 2_665 . ?
B3 Rb3 B3 86.8(5) 2_665 3_565 ?
B3 Rb3 B3 86.8(5) 10_456 12_556 ?
B3 Rb3 B3 170.2(8) 2_665 11_566 ?
B3 Rb3 B3 86.9(7) 2_665 12_556 ?
B3 Rb3 B3 86.8(5) . 3_565 ?
B3 Rb3 B3 100.3(8) 11_566 . ?
B3 Rb3 B3 86.9(7) 10_456 . ?
B3 Rb3 B3 100.3(8) 12_556 3_565 ?
B3 Rb3 B3 170.2(8) 10_456 3_565 ?
B3 Rb3 B3 86.8(5) 10_456 11_566 ?
B3 Rb3 B3 170.2(8) 12_556 . ?
B3 Rb3 B3 86.9(7) 11_566 3_565 ?
B3 Rb3 B3 100.3(7) 2_665 10_456 ?
B3 Rb3 B3 86.8(5) 12_556 11_566 ?
Rb2 Sc Rb1 163.10(10) 3_565 . ?
Rb2 Sc Rb1 57.34(5) 2_665 . ?
Rb2 Sc Rb1 80.01(6) . . ?
Rb2 Sc Rb2 115.77(5) 2_665 . ?
Rb2 Sc Rb2 115.78(5) 2_665 3_565 ?
Rb2 Sc Rb2 115.77(5) . 3_565 ?
Rb2 Sc Rb3 102.03(7) . . ?
Rb2 Sc Rb3 102.03(7) 2_665 . ?
Rb2 Sc Rb3 102.03(7) 3_565 . ?
Rb3 Sc Rb1 67.07(6) . . ?
Sr Sc Rb1 112.93(6) 13_444 . ?
Sr Sc Rb2 77.97(7) 13_444 2_665 ?
Sr Sc Rb2 77.97(7) 13_444 . ?
Sr Sc Rb2 77.97(7) 13_444 3_565 ?
Sr Sc Rb3 180.0 13_444 . ?
O3 Sc Rb1 122.8(4) 3_565 . ?
O3 Sc Rb1 40.2(4) 2_665 . ?
O3 Sc Rb1 66.3(4) . . ?
O3 Sc Rb2 44.3(4) 3_565 3_565 ?
O3 Sc Rb2 123.3(4) 3_565 . ?
O3 Sc Rb2 123.3(4) 2_665 3_565 ?
O3 Sc Rb2 120.0(4) . 3_565 ?
O3 Sc Rb2 120.0(4) 2_665 . ?
O3 Sc Rb2 44.3(4) 2_665 2_665 ?
O3 Sc Rb2 44.3(4) . . ?
O3 Sc Rb2 123.3(4) . 2_665 ?
O3 Sc Rb2 120.0(4) 3_565 2_665 ?
O3 Sc Rb3 57.7(4) 2_665 . ?
O3 Sc Rb3 57.7(4) 3_565 . ?
O3 Sc Rb3 57.7(4) . . ?
O3 Sc Sr 122.3(4) 2_665 13_444 ?
O3 Sc Sr 122.3(4) . 13_444 ?
O3 Sc Sr 122.3(4) 3_565 13_444 ?
O3 Sc O3 94.2(5) 2_665 . ?
O3 Sc O3 94.1(5) 2_665 3_565 ?
O3 Sc O3 94.2(5) 3_565 . ?
O3 Sc O5 91.5(6) 2_665 15_564 ?
O3 Sc O5 163.6(6) 2_665 14_654 ?
O3 Sc O5 100.8(6) 2_665 13_444 ?
O3 Sc O5 163.6(6) . 13_444 ?
O3 Sc O5 163.6(6) 3_565 15_564 ?
O3 Sc O5 100.8(6) . 15_564 ?
O3 Sc O5 91.5(6) 3_565 13_444 ?
O3 Sc O5 100.8(6) 3_565 14_654 ?
O3 Sc O5 91.5(6) . 14_654 ?
O5 Sc Rb1 70.2(4) 15_564 . ?
O5 Sc Rb1 131.0(5) 14_654 . ?
O5 Sc Rb1 122.6(5) 13_444 . ?
O5 Sc Rb2 120.5(4) 15_564 3_565 ?
O5 Sc Rb2 65.9(5) 14_654 3_565 ?
O5 Sc Rb2 120.5(4) 14_654 2_665 ?
O5 Sc Rb2 56.2(5) 13_444 3_565 ?
O5 Sc Rb2 65.9(5) 15_564 . ?
O5 Sc Rb2 56.2(5) 15_564 2_665 ?
O5 Sc Rb2 120.5(4) 13_444 . ?
O5 Sc Rb2 65.9(5) 13_444 2_665 ?
O5 Sc Rb2 56.2(5) 14_654 . ?
O5 Sc Rb3 137.1(4) 14_654 . ?
O5 Sc Rb3 137.1(4) 13_444 . ?
O5 Sc Rb3 137.1(4) 15_564 . ?
O5 Sc Sr 42.9(4) 14_654 13_444 ?
O5 Sc Sr 42.9(4) 15_564 13_444 ?
O5 Sc Sr 42.9(4) 13_444 13_444 ?
O5 Sc O5 72.3(6) 15_564 13_444 ?
O5 Sc O5 72.3(6) 15_564 14_654 ?
O5 Sc O5 72.3(6) 13_444 14_654 ?
O5 Sr O5 176.2(10) . 6_766 ?
O5 Sr O5 176.2(10) 4_556 3_675 ?
O5 Sr O5 75.6(7) . 3_675 ?
O5 Sr O5 106.9(9) 3_675 6_766 ?
O5 Sr O5 106.9(9) . 5_676 ?
O5 Sr O5 75.6(7) 5_676 6_766 ?
O5 Sr O5 102.1(9) 3_675 5_676 ?
O5 Sr O5 75.6(7) 4_556 6_766 ?
O5 Sr O5 102.1(9) . 4_556 ?
O5 Sr O5 75.6(7) . 2_765 ?
O5 Sr O5 176.2(10) 2_765 5_676 ?
O5 Sr O5 75.6(7) 3_675 2_765 ?
O5 Sr O5 75.6(7) 4_556 5_676 ?
O5 Sr O5 102.1(9) 2_765 6_766 ?
O5 Sr O5 106.9(9) 4_556 2_765 ?
O5 Sr B2 89.4(7) . 5_676 ?
O5 Sr B2 162.9(7) 4_556 3_675 ?
O5 Sr B2 93.3(7) 2_765 . ?
O5 Sr B2 93.3(7) 5_676 4_556 ?
O5 Sr B2 18.3(7) 5_676 5_676 ?
O5 Sr B2 93.0(6) . 4_556 ?
O5 Sr B2 162.9(7) 6_766 . ?
O5 Sr B2 162.9(7) 2_765 5_676 ?
O5 Sr B2 93.0(6) 3_675 5_676 ?
O5 Sr B2 93.0(6) 5_676 3_675 ?
O5 Sr B2 162.9(7) . 6_766 ?
O5 Sr B2 93.3(7) 6_766 5_676 ?
O5 Sr B2 89.4(7) 5_676 . ?
O5 Sr B2 162.9(7) 3_675 4_556 ?
O5 Sr B2 93.3(7) . 3_675 ?
O5 Sr B2 93.3(7) 4_556 6_766 ?
O5 Sr B2 83.9(6) 4_556 5_676 ?
O5 Sr B2 83.9(6) 2_765 3_675 ?
O5 Sr B2 18.3(7) . . ?
O5 Sr B2 93.0(6) 2_765 6_766 ?
O5 Sr B2 93.0(6) 4_556 . ?
O5 Sr B2 89.4(7) 6_766 3_675 ?
O5 Sr B2 83.9(6) 3_675 . ?
O5 Sr B2 18.3(7) 6_766 6_766 ?
O5 Sr B2 83.9(6) 5_676 6_766 ?
O5 Sr B2 18.3(7) 4_556 4_556 ?
O5 Sr B2 83.9(6) . 2_765 ?
O5 Sr B2 89.4(7) 4_556 2_765 ?
O5 Sr B2 93.3(7) 3_675 2_765 ?
O5 Sr B2 89.4(7) 2_765 4_556 ?
O5 Sr B2 162.9(7) 5_676 2_765 ?
O5 Sr B2 18.3(7) 2_765 2_765 ?
O5 Sr B2 18.3(7) 3_675 3_675 ?
O5 Sr B2 83.9(6) 6_766 4_556 ?
O5 Sr B2 93.0(6) 6_766 2_765 ?
O5 Sr B2 89.4(7) 3_675 6_766 ?
B2 Sr B2 169.4(9) . 6_766 ?
B2 Sr B2 99.7(6) . 2_765 ?
B2 Sr B2 88.9(9) 6_766 2_765 ?
B2 Sr B2 72.5(10) . 5_676 ?
B2 Sr B2 72.5(10) 4_556 2_765 ?
B2 Sr B2 88.9(8) 3_675 5_676 ?
B2 Sr B2 99.7(6) 5_676 6_766 ?
B2 Sr B2 72.5(10) 3_675 6_766 ?
B2 Sr B2 99.7(6) 4_556 5_676 ?
B2 Sr B2 99.7(6) 3_675 2_765 ?
B2 Sr B2 88.9(9) . 4_556 ?
B2 Sr B2 99.7(6) 4_556 6_766 ?
B2 Sr B2 169.4(9) 3_675 4_556 ?
B2 Sr B2 99.7(6) . 3_675 ?
B2 Sr B2 169.4(9) 5_676 2_765 ?
Rb1 O1 Rb3 109.4(5) . . ?
B1 O1 Rb1 106.1(7) . . ?
B1 O1 Rb3 102.6(10) . . ?
B3 O1 Rb1 114.1(11) . . ?
B3 O1 Rb3 98.9(11) . . ?
B3 O1 B1 124.1(12) . . ?
Rb2 O2 Rb1 124.4(5) 8_665 . ?
B1 O2 Rb1 97.7(9) . . ?
B1 O2 Rb2 100.0(11) . 8_665 ?
B2 O2 Rb1 107.0(15) 10_456 . ?
B2 O2 Rb2 105.0(14) 10_456 8_665 ?
B2 O2 B1 124.5(16) 10_456 . ?
Rb1 O3 Rb3 91.7(4) 3_565 . ?
Rb2 O3 Rb1 86.1(4) . 3_565 ?
Rb2 O3 Rb3 166.2(5) . . ?
Sc O3 Rb1 111.1(6) . 3_565 ?
Sc O3 Rb2 103.2(5) . . ?
Sc O3 Rb3 90.4(4) . . ?
B3 O3 Rb1 96.8(13) . 3_565 ?
B3 O3 Rb2 92.7(12) . . ?
B3 O3 Rb3 74.0(11) . . ?
B3 O3 Sc 148.5(14) . . ?
Rb2 O4 Rb1 76.5(3) . 3_565 ?
B2 O4 Rb1 136.2(15) . 3_565 ?
B2 O4 Rb2 136.2(16) . . ?
B3 O4 Rb1 81.4(11) . 3_565 ?
B3 O4 Rb2 82.0(12) . . ?
B3 O4 B2 123.9(19) . . ?
Rb1 B1 Rb1 165.0(8) 8_665 . ?
Rb2 B1 Rb1 97.5(4) 8_665 8_665 ?
Rb2 B1 Rb1 97.5(4) 8_665 . ?
Rb3 B1 Rb1 82.5(4) . . ?
Rb3 B1 Rb1 82.5(4) . 8_665 ?
Rb3 B1 Rb2 180.0 . 8_665 ?
O1 B1 Rb1 119.1(10) 10_456 . ?
O1 B1 Rb1 50.0(5) . . ?
O1 B1 Rb1 119.1(10) . 8_665 ?
O1 B1 Rb1 50.0(5) 10_456 8_665 ?
O1 B1 Rb2 127.0(10) 10_456 8_665 ?
O1 B1 Rb2 127.0(10) . 8_665 ?
O1 B1 Rb3 53.0(10) 10_456 . ?
O1 B1 Rb3 53.0(10) . . ?
O1 B1 O1 106.0(19) 10_456 . ?
O2 B1 Rb1 132.2(9) . 8_665 ?
O2 B1 Rb1 58.2(7) . . ?
O2 B1 Rb1 58.2(7) 10_456 8_665 ?
O2 B1 Rb1 132.2(9) 10_456 . ?
O2 B1 Rb2 56.0(10) 10_456 8_665 ?
O2 B1 Rb2 56.0(10) . 8_665 ?
O2 B1 Rb3 124.0(10) 10_456 . ?
O2 B1 Rb3 124.0(10) . . ?
O2 B1 O1 108.1(8) 10_456 10_456 ?
O2 B1 O1 108.1(8) . . ?
O2 B1 O1 111.2(8) . 10_456 ?
O2 B1 O1 111.3(8) 10_456 . ?
O2 B1 O2 112(2) 10_456 . ?
Sc O5 Rb2 87.7(6) 7 9_565 ?
Sr O5 Rb2 110.7(6) . 9_565 ?
Sr O5 Sc 92.0(5) . 7 ?
B2 O5 Rb2 95.4(14) . 9_565 ?
B2 O5 Sc 131.7(17) . 7 ?
B2 O5 Sr 130.4(19) . . ?
Rb1 B2 Rb2 65.1(5) 8_665 9_565 ?
Rb2 B2 Rb1 94.2(7) 8_665 8_665 ?
Rb2 B2 Rb2 136.3(8) 8_665 9_565 ?
Sr B2 Rb1 130.3(9) . 8_665 ?
Sr B2 Rb2 84.2(6) . 8_665 ?
Sr B2 Rb2 82.2(6) . 9_565 ?
O2 B2 Rb1 52.2(13) 10_456 8_665 ?
O2 B2 Rb2 53.3(11) 10_456 8_665 ?
O2 B2 Rb2 117.1(17) 10_456 9_565 ?
O2 B2 Sr 135.3(15) 10_456 . ?
O2 B2 O4 118(2) 10_456 . ?
O2 B2 O5 120(2) 10_456 . ?
O4 B2 Rb1 112.8(16) . 8_665 ?
O4 B2 Rb2 135.9(17) . 8_665 ?
O4 B2 Rb2 87.6(13) . 9_565 ?
O4 B2 Sr 101.4(16) . . ?
O5 B2 Rb1 99.0(17) . 8_665 ?
O5 B2 Rb2 84.8(13) . 8_665 ?
O5 B2 Rb2 63.0(13) . 9_565 ?
O5 B2 Sr 31.3(13) . . ?
O5 B2 O4 122(2) . . ?
Rb1 B3 Rb1 152.2(6) 3_565 . ?
Rb1 B3 Rb3 86.7(5) 3_565 . ?
Rb2 B3 Rb1 73.9(5) . 3_565 ?
Rb2 B3 Rb1 101.5(6) . . ?
Rb2 B3 Rb3 146.3(7) . . ?
Rb3 B3 Rb1 82.9(5) . . ?
O1 B3 Rb1 45.2(9) . . ?
O1 B3 Rb1 141.2(14) . 3_565 ?
O1 B3 Rb2 144.2(14) . . ?
O1 B3 Rb3 56.9(10) . . ?
O3 B3 Rb1 93.0(12) . . ?
O3 B3 Rb1 60.1(11) . 3_565 ?
O3 B3 Rb2 62.7(11) . . ?
O3 B3 Rb3 83.8(11) . . ?
O3 B3 O1 121.1(17) . . ?
O3 B3 O4 122.7(19) . . ?
O4 B3 Rb1 131.1(13) . . ?
O4 B3 Rb1 74.7(11) . 3_565 ?
O4 B3 Rb2 72.7(12) . . ?
O4 B3 Rb3 128.9(15) . . ?
O4 B3 O1 116.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 O1 B1 Rb1 167.5(5) . . . 8_665 ?
Rb1 O1 B1 Rb2 -65.2(7) . . . 8_665 ?
Rb1 O1 B1 Rb3 114.8(7) . . . . ?
Rb1 O1 B1 O1 114.8(7) . . . 10_456 ?
Rb1 O1 B1 O2 -128.0(12) . . . 10_456 ?
Rb1 O1 B1 O2 -4.6(14) . . . . ?
Rb1 O1 B3 Rb1 -138.9(14) . . . 3_565 ?
Rb1 O1 B3 Rb2 26(2) . . . . ?
Rb1 O1 B3 Rb3 -116.1(9) . . . . ?
Rb1 O1 B3 O3 -59(2) . . . . ?
Rb1 O1 B3 O4 123.0(17) . . . . ?
Rb1 O2 B1 Rb1 -166.5(11) . . . 8_665 ?
Rb1 O2 B1 Rb2 127.0(7) . . . 8_665 ?
Rb1 O2 B1 Rb3 -53.0(7) . . . . ?
Rb1 O2 B1 O1 -111.8(12) . . . 10_456 ?
Rb1 O2 B1 O1 4.1(13) . . . . ?
Rb1 O2 B1 O2 127.0(7) . . . 10_456 ?
Rb1 O3 B3 Rb1 -172.3(4) 3_565 . . . ?
Rb1 O3 B3 Rb2 86.4(5) 3_565 . . . ?
Rb1 O3 B3 Rb3 -89.8(5) 3_565 . . . ?
Rb1 O3 B3 O1 -134.7(18) 3_565 . . . ?
Rb1 O3 B3 O4 43(2) 3_565 . . . ?
Rb1 O4 B2 Rb1 -46(2) 3_565 . . 8_665 ?
Rb1 O4 B2 Rb2 16(2) 3_565 . . 9_565 ?
Rb1 O4 B2 Rb2 -168.9(9) 3_565 . . 8_665 ?
Rb1 O4 B2 Sr 97.6(18) 3_565 . . . ?
Rb1 O4 B2 O2 -104(2) 3_565 . . 10_456 ?
Rb1 O4 B2 O5 72(3) 3_565 . . . ?
Rb1 O4 B3 Rb1 -167.9(15) 3_565 . . . ?
Rb1 O4 B3 Rb2 -77.5(3) 3_565 . . . ?
Rb1 O4 B3 Rb3 72.8(13) 3_565 . . . ?
Rb1 O4 B3 O1 140.0(18) 3_565 . . . ?
Rb1 O4 B3 O3 -38(2) 3_565 . . . ?
Rb2 O2 B1 Rb1 -127.0(7) 8_665 . . . ?
Rb2 O2 B1 Rb1 66.5(14) 8_665 . . 8_665 ?
Rb2 O2 B1 Rb3 180.0 8_665 . . . ?
Rb2 O2 B1 O1 -122.9(12) 8_665 . . . ?
Rb2 O2 B1 O1 121.1(12) 8_665 . . 10_456 ?
Rb2 O2 B1 O2 0.004(0) 8_665 . . 10_456 ?
Rb2 O3 B3 Rb1 -86.4(5) . . . 3_565 ?
Rb2 O3 B3 Rb1 101.4(5) . . . . ?
Rb2 O3 B3 Rb3 -176.1(5) . . . . ?
Rb2 O3 B3 O1 139.0(18) . . . . ?
Rb2 O3 B3 O4 -43(2) . . . . ?
Rb2 O4 B2 Rb1 -172.4(8) . . . 8_665 ?
Rb2 O4 B2 Rb2 64(3) . . . 8_665 ?
Rb2 O4 B2 Rb2 -110.8(15) . . . 9_565 ?
Rb2 O4 B2 Sr -29(2) . . . . ?
Rb2 O4 B2 O2 129(2) . . . 10_456 ?
Rb2 O4 B2 O5 -55(3) . . . . ?
Rb2 O4 B3 Rb1 77.5(3) . . . 3_565 ?
Rb2 O4 B3 Rb1 -90.4(15) . . . . ?
Rb2 O4 B3 Rb3 150.3(14) . . . . ?
Rb2 O4 B3 O1 -142.5(18) . . . . ?
Rb2 O4 B3 O3 40(2) . . . . ?
Rb2 O5 B2 Rb1 56.0(8) 9_565 . . 8_665 ?
Rb2 O5 B2 Rb2 149.4(5) 9_565 . . 8_665 ?
Rb2 O5 B2 Sr -123.1(18) 9_565 . . . ?
Rb2 O5 B2 O2 107(2) 9_565 . . 10_456 ?
Rb2 O5 B2 O4 -68(3) 9_565 . . . ?
Rb3 O1 B1 Rb1 52.7(9) . . . 8_665 ?
Rb3 O1 B1 Rb1 -114.8(7) . . . . ?
Rb3 O1 B1 Rb2 180.000(1) . . . 8_665 ?
Rb3 O1 B1 O1 -0.001(3) . . . 10_456 ?
Rb3 O1 B1 O2 117.2(13) . . . 10_456 ?
Rb3 O1 B1 O2 -119.3(12) . . . . ?
Rb3 O1 B3 Rb1 116.1(9) . . . . ?
Rb3 O1 B3 Rb1 -22.8(19) . . . 3_565 ?
Rb3 O1 B3 Rb2 142.5(17) . . . . ?
Rb3 O1 B3 O3 57(2) . . . . ?
Rb3 O1 B3 O4 -121.0(17) . . . . ?
Rb3 O3 B3 Rb1 89.8(5) . . . 3_565 ?
Rb3 O3 B3 Rb1 -82.5(4) . . . . ?
Rb3 O3 B3 Rb2 176.1(5) . . . . ?
Rb3 O3 B3 O1 -44.9(17) . . . . ?
Rb3 O3 B3 O4 133(2) . . . . ?
Sc O3 B3 Rb1 153(3) . . . 3_565 ?
Sc O3 B3 Rb1 -20(3) . . . . ?
Sc O3 B3 Rb2 -121(3) . . . . ?
Sc O3 B3 Rb3 63(2) . . . . ?
Sc O3 B3 O1 18(4) . . . . ?
Sc O3 B3 O4 -164.3(16) . . . . ?
Sc O5 B2 Rb1 -36(2) 7 . . 8_665 ?
Sc O5 B2 Rb2 57.7(19) 7 . . 8_665 ?
Sc O5 B2 Rb2 -91.7(18) 7 . . 9_565 ?
Sc O5 B2 Sr 145(3) 7 . . . ?
Sc O5 B2 O2 16(4) 7 . . 10_456 ?
Sc O5 B2 O4 -159.8(18) 7 . . . ?
Sr O5 B2 Rb1 179.1(12) . . . 8_665 ?
Sr O5 B2 Rb2 -87.5(16) . . . 8_665 ?
Sr O5 B2 Rb2 123.1(18) . . . 9_565 ?
Sr O5 B2 O2 -130(2) . . . 10_456 ?
Sr O5 B2 O4 55(3) . . . . ?
B1 O1 B3 Rb1 89(2) . . . 3_565 ?
B1 O1 B3 Rb1 -132(2) . . . . ?
B1 O1 B3 Rb2 -106(2) . . . . ?
B1 O1 B3 Rb3 111.9(17) . . . . ?
B1 O1 B3 O3 168.8(18) . . . . ?
B1 O1 B3 O4 -9(3) . . . . ?
B2 O2 B1 Rb1 117(2) 10_456 . . . ?
B2 O2 B1 Rb1 -50(3) 10_456 . . 8_665 ?
B2 O2 B1 Rb2 -116(2) 10_456 . . 8_665 ?
B2 O2 B1 Rb3 64(2) 10_456 . . . ?
B2 O2 B1 O1 121(2) 10_456 . . . ?
B2 O2 B1 O1 5(3) 10_456 . . 10_456 ?
B2 O2 B1 O2 -116(2) 10_456 . . 10_456 ?
B2 O4 B3 Rb1 -141(2) . . . 3_565 ?
B2 O4 B3 Rb1 51(3) . . . . ?
B2 O4 B3 Rb2 142(2) . . . . ?
B2 O4 B3 Rb3 -68(3) . . . . ?
B2 O4 B3 O1 -1(3) . . . . ?
B2 O4 B3 O3 -179(2) . . . . ?
B3 O1 B1 Rb1 -57(2) . . . 8_665 ?
B3 O1 B1 Rb1 135(2) . . . . ?
B3 O1 B1 Rb2 69.9(17) . . . 8_665 ?
B3 O1 B1 Rb3 -110.1(17) . . . . ?
B3 O1 B1 O1 -110.1(17) . . . 10_456 ?
B3 O1 B1 O2 130.6(17) . . . . ?
B3 O1 B1 O2 7(2) . . . 10_456 ?
B3 O4 B2 Rb1 70(2) . . . 8_665 ?
B3 O4 B2 Rb2 132.0(19) . . . 9_565 ?
B3 O4 B2 Rb2 -53(3) . . . 8_665 ?
B3 O4 B2 Sr -146.4(17) . . . . ?
B3 O4 B2 O2 12(4) . . . 10_456 ?
B3 O4 B2 O5 -172(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81(6)
2 0.19(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb7CaSc2B15O30
_database_code_depnum_ccdc_archive 'CCDC 2218993'
loop_
_audit_author_name
_audit_author_address
'Wenhao Liu'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B15 Ca1 O30 Rb7 Sc2'
_chemical_formula_sum            'B15 Ca O30 Rb7 Sc2'
_chemical_formula_weight         1370.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   13.3114(10)
_cell_length_b                   13.3114(10)
_cell_length_c                   14.5992(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2240.3(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2036
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.077
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.047
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.464
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                924
_reflns_number_total             1513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 
;
 Flack x determined using 299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1513
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O4-B3
 1.35 with sigma of 0.02
 O3-B2
 1.3 with sigma of 0.02
 O3-B3
 1.33 with sigma of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.3333 0.12067(10) 0.6667 0.0294(4) Uani 1 2 d S T P . .
Rb2 Rb 0.52428(11) 0.52428(11) 0.5000 0.0331(4) Uani 1 2 d S T P . .
Rb3 Rb 0.6667 0.3333 0.8333 0.0307(7) Uani 1 6 d S T P . .
Ca Ca 0.3333 0.6667 0.6667 0.0123(10) Uani 1 6 d S T P . .
Sc Sc 0.6667 0.3333 0.5549(2) 0.0182(7) Uani 1 3 d S T P . .
B1 B 0.4099(12) 0.3333 0.8333 0.017(4) Uani 1 2 d S T P . .
B2 B 0.5314(10) 0.4251(10) 0.6958(7) 0.019(3) Uani 1 1 d D . . . .
B3 B 0.4383(10) 0.5225(10) 0.7704(8) 0.024(3) Uani 1 1 d D . . . .
O1 O 0.4728(6) 0.3327(5) 0.7519(4) 0.0219(16) Uani 1 1 d . . . . .
O2 O 0.3962(6) 0.4365(6) 0.8357(4) 0.0287(17) Uani 1 1 d . . . . .
O3 O 0.5122(6) 0.5188(6) 0.7048(5) 0.0369(18) Uani 1 1 d D . . . .
O4 O 0.4094(7) 0.6048(6) 0.7728(4) 0.0320(18) Uani 1 1 d D . . . .
O5 O 0.6059(6) 0.4292(6) 0.6317(4) 0.0267(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 B1 3.477(2) 15_554 ?
Rb1 B1 3.477(2) . ?
Rb1 B2 3.343(12) 10_446 ?
Rb1 B2 3.343(12) 2_655 ?
Rb1 O1 2.779(6) 12_556 ?
Rb1 O1 2.779(6) . ?
Rb1 O2 2.992(7) 17_556 ?
Rb1 O2 2.992(7) 15_554 ?
Rb1 O3 3.223(7) 2_655 ?
Rb1 O3 3.223(7) 10_446 ?
Rb1 O5 2.907(7) 2_655 ?
Rb1 O5 2.907(7) 10_446 ?
Rb2 B1 3.561(16) 15_554 ?
Rb2 B2 3.170(11) 4_556 ?
Rb2 B2 3.170(11) . ?
Rb2 B3 3.575(11) 15_554 ?
Rb2 O2 2.943(7) 12_556 ?
Rb2 O2 2.943(7) 15_554 ?
Rb2 O3 2.993(7) 4_556 ?
Rb2 O3 2.993(7) . ?
Rb2 O4 3.255(8) 14_654 ?
Rb2 O4 3.255(8) 11_566 ?
Rb2 O5 2.803(6) . ?
Rb2 O5 2.803(6) 4_556 ?
Rb3 B2 3.312(10) . ?
Rb3 B2 3.312(10) 3_665 ?
Rb3 B2 3.312(10) 16_546 ?
Rb3 B2 3.312(10) 17_556 ?
Rb3 B2 3.312(10) 18_656 ?
Rb3 B2 3.312(10) 2_655 ?
Rb3 O1 2.838(7) 2_655 ?
Rb3 O1 2.838(7) 17_556 ?
Rb3 O1 2.838(7) 16_546 ?
Rb3 O1 2.838(7) 18_656 ?
Rb3 O1 2.838(7) 3_665 ?
Rb3 O1 2.838(7) . ?
Ca Sc 3.235(3) 4_556 ?
Ca Sc 3.235(3) 7_455 ?
Ca B3 3.258(11) 10_456 ?
Ca B3 3.258(11) 2_665 ?
Ca B3 3.258(11) 3_565 ?
Ca B3 3.258(11) 12_556 ?
Ca O4 2.222(6) 11_566 ?
Ca O4 2.222(6) 12_556 ?
Ca O4 2.222(6) 3_565 ?
Ca O4 2.222(6) 2_665 ?
Ca O4 2.222(6) . ?
Ca O4 2.222(6) 10_456 ?
Sc Rb1 4.2194(13) 2_655 ?
Sc Rb2 3.9387(7) 3_665 ?
Sc Rb2 3.9387(7) 2_655 ?
Sc Ca 3.235(3) 13_544 ?
Sc O4 2.319(7) 13_544 ?
Sc O4 2.319(7) 15_554 ?
Sc O4 2.319(7) 14_654 ?
Sc O5 2.138(6) 3_665 ?
Sc O5 2.138(6) 2_655 ?
Sc O5 2.138(6) . ?
B1 Rb1 3.477(2) 8 ?
B1 Rb2 3.561(16) 8 ?
B1 O1 1.456(10) . ?
B1 O1 1.456(10) 17_556 ?
B1 O2 1.474(11) 17_556 ?
B1 O2 1.474(11) . ?
B2 Rb1 3.343(12) 3_665 ?
B2 O1 1.354(12) . ?
B2 O3 1.399(12) . ?
B2 O5 1.345(12) . ?
B3 Rb1 3.597(11) 8 ?
B3 Rb2 3.611(12) 9_565 ?
B3 Rb2 3.575(11) 8 ?
B3 O2 1.374(12) . ?
B3 O3 1.392(12) . ?
B3 O4 1.331(12) . ?
O2 Rb1 2.992(7) 8 ?
O2 Rb2 2.943(7) 8 ?
O3 Rb1 3.223(7) 3_665 ?
O4 Rb2 3.255(8) 9_565 ?
O4 Sc 2.319(7) 7_455 ?
O5 Rb1 2.907(7) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Rb1 B1 96.2(3) . 15_554 ?
B2 Rb1 B1 131.3(3) 10_446 . ?
B2 Rb1 B1 93.4(3) 10_446 15_554 ?
B2 Rb1 B1 131.3(3) 2_655 15_554 ?
B2 Rb1 B1 93.4(3) 2_655 . ?
B2 Rb1 B2 114.9(4) 10_446 2_655 ?
O1 Rb1 B1 90.3(3) 12_556 . ?
O1 Rb1 B1 90.3(3) . 15_554 ?
O1 Rb1 B1 23.7(2) . . ?
O1 Rb1 B1 23.7(2) 12_556 15_554 ?
O1 Rb1 B2 154.9(2) . 10_446 ?
O1 Rb1 B2 80.1(2) 12_556 10_446 ?
O1 Rb1 B2 154.9(2) 12_556 2_655 ?
O1 Rb1 B2 80.1(2) . 2_655 ?
O1 Rb1 O1 94.1(3) . 12_556 ?
O1 Rb1 O2 82.88(16) 12_556 17_556 ?
O1 Rb1 O2 48.51(17) 12_556 15_554 ?
O1 Rb1 O2 48.51(17) . 17_556 ?
O1 Rb1 O2 82.88(16) . 15_554 ?
O1 Rb1 O3 161.76(18) 12_556 2_655 ?
O1 Rb1 O3 100.55(17) 12_556 10_446 ?
O1 Rb1 O3 100.55(17) . 2_655 ?
O1 Rb1 O3 161.76(17) . 10_446 ?
O1 Rb1 O5 131.43(17) . 10_446 ?
O1 Rb1 O5 74.31(18) 12_556 10_446 ?
O1 Rb1 O5 131.43(17) 12_556 2_655 ?
O1 Rb1 O5 74.31(18) . 2_655 ?
O2 Rb1 B1 24.9(2) 15_554 15_554 ?
O2 Rb1 B1 97.85(12) 15_554 . ?
O2 Rb1 B1 97.85(12) 17_556 15_554 ?
O2 Rb1 B1 24.9(2) 17_556 . ?
O2 Rb1 B2 109.8(2) 17_556 2_655 ?
O2 Rb1 B2 106.4(2) 17_556 10_446 ?
O2 Rb1 B2 109.8(2) 15_554 10_446 ?
O2 Rb1 B2 106.4(2) 15_554 2_655 ?
O2 Rb1 O2 109.5(2) 17_556 15_554 ?
O2 Rb1 O3 122.38(18) 17_556 10_446 ?
O2 Rb1 O3 115.03(17) 17_556 2_655 ?
O2 Rb1 O3 122.38(18) 15_554 2_655 ?
O2 Rb1 O3 115.03(17) 15_554 10_446 ?
O3 Rb1 B1 107.4(3) 2_655 . ?
O3 Rb1 B1 144.08(15) 10_446 . ?
O3 Rb1 B1 144.08(15) 2_655 15_554 ?
O3 Rb1 B1 107.4(3) 10_446 15_554 ?
O3 Rb1 B2 90.9(2) 2_655 10_446 ?
O3 Rb1 B2 24.5(2) 10_446 10_446 ?
O3 Rb1 B2 24.5(2) 2_655 2_655 ?
O3 Rb1 B2 90.9(2) 10_446 2_655 ?
O3 Rb1 O3 67.6(2) 10_446 2_655 ?
O5 Rb1 B1 94.3(3) 10_446 15_554 ?
O5 Rb1 B1 107.9(2) 10_446 . ?
O5 Rb1 B1 94.3(3) 2_655 . ?
O5 Rb1 B1 107.9(2) 2_655 15_554 ?
O5 Rb1 B2 23.5(2) 10_446 10_446 ?
O5 Rb1 B2 127.4(2) 2_655 10_446 ?
O5 Rb1 B2 127.4(2) 10_446 2_655 ?
O5 Rb1 B2 23.5(2) 2_655 2_655 ?
O5 Rb1 O2 116.93(17) 10_446 15_554 ?
O5 Rb1 O2 83.01(17) 2_655 15_554 ?
O5 Rb1 O2 116.92(17) 2_655 17_556 ?
O5 Rb1 O2 83.01(17) 10_446 17_556 ?
O5 Rb1 O3 103.25(17) 10_446 2_655 ?
O5 Rb1 O3 103.25(17) 2_655 10_446 ?
O5 Rb1 O3 45.07(16) 10_446 10_446 ?
O5 Rb1 O3 45.07(16) 2_655 2_655 ?
O5 Rb1 O5 146.6(2) 10_446 2_655 ?
B1 Rb2 B3 41.43(17) 15_554 15_554 ?
B2 Rb2 B1 78.8(2) 4_556 15_554 ?
B2 Rb2 B1 78.8(2) . 15_554 ?
B2 Rb2 B2 157.7(4) . 4_556 ?
B2 Rb2 B3 81.9(3) 4_556 15_554 ?
B2 Rb2 B3 81.4(3) . 15_554 ?
B2 Rb2 O4 99.6(2) 4_556 14_654 ?
B2 Rb2 O4 99.6(2) . 11_566 ?
B2 Rb2 O4 87.3(2) 4_556 11_566 ?
B2 Rb2 O4 87.3(2) . 14_654 ?
O2 Rb2 B1 23.85(13) 15_554 15_554 ?
O2 Rb2 B1 23.86(13) 12_556 15_554 ?
O2 Rb2 B2 89.4(2) 12_556 . ?
O2 Rb2 B2 69.9(3) 15_554 . ?
O2 Rb2 B2 89.4(2) 15_554 4_556 ?
O2 Rb2 B2 69.9(3) 12_556 4_556 ?
O2 Rb2 B3 21.7(2) 15_554 15_554 ?
O2 Rb2 B3 63.8(2) 12_556 15_554 ?
O2 Rb2 O2 47.7(3) 12_556 15_554 ?
O2 Rb2 O3 88.03(18) 12_556 . ?
O2 Rb2 O3 88.03(18) 15_554 4_556 ?
O2 Rb2 O3 87.88(18) 15_554 . ?
O2 Rb2 O3 87.88(18) 12_556 4_556 ?
O2 Rb2 O4 85.27(17) 12_556 11_566 ?
O2 Rb2 O4 130.40(16) 15_554 11_566 ?
O2 Rb2 O4 130.40(16) 12_556 14_654 ?
O2 Rb2 O4 85.27(17) 15_554 14_654 ?
O3 Rb2 B1 87.77(14) . 15_554 ?
O3 Rb2 B1 87.76(14) 4_556 15_554 ?
O3 Rb2 B2 26.0(2) 4_556 4_556 ?
O3 Rb2 B2 152.1(2) 4_556 . ?
O3 Rb2 B2 26.0(2) . . ?
O3 Rb2 B2 152.1(2) . 4_556 ?
O3 Rb2 B3 72.5(2) 4_556 15_554 ?
O3 Rb2 B3 104.1(2) . 15_554 ?
O3 Rb2 O3 175.5(3) . 4_556 ?
O3 Rb2 O4 107.84(16) 4_556 11_566 ?
O3 Rb2 O4 73.60(16) . 11_566 ?
O3 Rb2 O4 73.60(16) 4_556 14_654 ?
O3 Rb2 O4 107.84(16) . 14_654 ?
O4 Rb2 B1 108.01(11) 14_654 15_554 ?
O4 Rb2 B1 108.02(11) 11_566 15_554 ?
O4 Rb2 B3 66.8(2) 14_654 15_554 ?
O4 Rb2 B3 149.03(19) 11_566 15_554 ?
O4 Rb2 O4 144.0(2) 11_566 14_654 ?
O5 Rb2 B1 88.16(15) 4_556 15_554 ?
O5 Rb2 B1 88.16(15) . 15_554 ?
O5 Rb2 B2 153.3(2) 4_556 . ?
O5 Rb2 B2 25.1(2) . . ?
O5 Rb2 B2 153.3(2) . 4_556 ?
O5 Rb2 B2 25.1(2) 4_556 4_556 ?
O5 Rb2 B3 104.1(2) 4_556 15_554 ?
O5 Rb2 B3 73.1(2) . 15_554 ?
O5 Rb2 O2 105.81(19) . 12_556 ?
O5 Rb2 O2 70.66(19) . 15_554 ?
O5 Rb2 O2 70.7(2) 4_556 12_556 ?
O5 Rb2 O2 105.81(19) 4_556 15_554 ?
O5 Rb2 O3 131.73(16) 4_556 . ?
O5 Rb2 O3 48.08(16) 4_556 4_556 ?
O5 Rb2 O3 131.73(16) . 4_556 ?
O5 Rb2 O3 48.08(16) . . ?
O5 Rb2 O4 119.08(17) 4_556 14_654 ?
O5 Rb2 O4 119.08(17) . 11_566 ?
O5 Rb2 O4 62.21(16) 4_556 11_566 ?
O5 Rb2 O4 62.21(16) . 14_654 ?
O5 Rb2 O5 176.3(3) 4_556 . ?
B2 Rb3 B2 100.3(4) 2_655 17_556 ?
B2 Rb3 B2 87.0(3) 2_655 . ?
B2 Rb3 B2 87.0(3) 2_655 3_665 ?
B2 Rb3 B2 87.0(3) 16_546 17_556 ?
B2 Rb3 B2 169.9(4) 2_655 18_656 ?
B2 Rb3 B2 86.5(4) 2_655 16_546 ?
B2 Rb3 B2 87.0(3) 16_546 18_656 ?
B2 Rb3 B2 100.3(4) 3_665 16_546 ?
B2 Rb3 B2 169.9(4) 16_546 . ?
B2 Rb3 B2 87.0(3) 3_665 . ?
B2 Rb3 B2 87.0(3) 18_656 17_556 ?
B2 Rb3 B2 86.5(4) 17_556 . ?
B2 Rb3 B2 86.5(4) 3_665 18_656 ?
B2 Rb3 B2 169.9(4) 3_665 17_556 ?
B2 Rb3 B2 100.3(4) 18_656 . ?
O1 Rb3 B2 146.6(2) 2_655 18_656 ?
O1 Rb3 B2 23.9(2) 16_546 16_546 ?
O1 Rb3 B2 23.9(2) 3_665 3_665 ?
O1 Rb3 B2 109.2(2) 3_665 2_655 ?
O1 Rb3 B2 146.6(2) 17_556 3_665 ?
O1 Rb3 B2 109.2(2) 2_655 . ?
O1 Rb3 B2 109.6(2) 2_655 17_556 ?
O1 Rb3 B2 109.2(2) 17_556 16_546 ?
O1 Rb3 B2 65.9(2) . 17_556 ?
O1 Rb3 B2 65.9(2) 18_656 3_665 ?
O1 Rb3 B2 79.8(2) 2_655 3_665 ?
O1 Rb3 B2 146.6(3) . 16_546 ?
O1 Rb3 B2 109.6(2) 16_546 3_665 ?
O1 Rb3 B2 65.9(2) 17_556 . ?
O1 Rb3 B2 146.6(2) 3_665 17_556 ?
O1 Rb3 B2 146.6(2) 18_656 2_655 ?
O1 Rb3 B2 23.9(2) 18_656 18_656 ?
O1 Rb3 B2 23.9(2) 17_556 17_556 ?
O1 Rb3 B2 79.8(2) 17_556 18_656 ?
O1 Rb3 B2 109.6(2) 17_556 2_655 ?
O1 Rb3 B2 23.9(2) 2_655 2_655 ?
O1 Rb3 B2 109.2(2) . 3_665 ?
O1 Rb3 B2 79.8(2) 3_665 . ?
O1 Rb3 B2 79.8(2) . 2_655 ?
O1 Rb3 B2 109.6(2) 18_656 . ?
O1 Rb3 B2 146.6(3) 16_546 . ?
O1 Rb3 B2 23.9(2) . . ?
O1 Rb3 B2 65.9(2) 3_665 18_656 ?
O1 Rb3 B2 109.6(2) 3_665 16_546 ?
O1 Rb3 B2 65.9(2) 2_655 16_546 ?
O1 Rb3 B2 79.8(2) 16_546 17_556 ?
O1 Rb3 B2 109.2(2) 16_546 18_656 ?
O1 Rb3 B2 79.8(2) 18_656 16_546 ?
O1 Rb3 B2 109.2(2) 18_656 17_556 ?
O1 Rb3 B2 65.9(2) 16_546 2_655 ?
O1 Rb3 B2 109.6(2) . 18_656 ?
O1 Rb3 O1 125.7(2) 2_655 18_656 ?
O1 Rb3 O1 125.7(2) 16_546 . ?
O1 Rb3 O1 103.71(13) 18_656 17_556 ?
O1 Rb3 O1 103.70(13) 3_665 . ?
O1 Rb3 O1 103.70(13) 2_655 3_665 ?
O1 Rb3 O1 49.5(2) 2_655 16_546 ?
O1 Rb3 O1 126.3(2) 2_655 17_556 ?
O1 Rb3 O1 49.5(2) 3_665 18_656 ?
O1 Rb3 O1 125.7(2) 3_665 17_556 ?
O1 Rb3 O1 49.5(2) 17_556 . ?
O1 Rb3 O1 126.3(2) 3_665 16_546 ?
O1 Rb3 O1 103.70(13) 16_546 18_656 ?
O1 Rb3 O1 126.3(2) 18_656 . ?
O1 Rb3 O1 103.70(13) 2_655 . ?
O1 Rb3 O1 103.70(13) 16_546 17_556 ?
Sc Ca Sc 180.0 7_455 4_556 ?
Sc Ca B3 62.3(2) 4_556 10_456 ?
Sc Ca B3 117.7(2) 4_556 2_665 ?
Sc Ca B3 117.7(2) 7_455 10_456 ?
Sc Ca B3 62.3(2) 4_556 12_556 ?
Sc Ca B3 117.7(2) 7_455 12_556 ?
Sc Ca B3 62.3(2) 7_455 3_565 ?
Sc Ca B3 117.7(2) 4_556 3_565 ?
Sc Ca B3 62.3(2) 7_455 2_665 ?
B3 Ca B3 100.1(3) 10_456 12_556 ?
B3 Ca B3 73.0(4) 3_565 10_456 ?
B3 Ca B3 170.8(4) 2_665 12_556 ?
B3 Ca B3 87.3(4) 3_565 12_556 ?
B3 Ca B3 87.3(4) 2_665 10_456 ?
B3 Ca B3 100.1(3) 3_565 2_665 ?
O4 Ca Sc 134.21(16) . 4_556 ?
O4 Ca Sc 45.79(16) . 7_455 ?
O4 Ca Sc 45.79(16) 11_566 4_556 ?
O4 Ca Sc 45.79(16) 2_665 7_455 ?
O4 Ca Sc 45.79(16) 10_456 4_556 ?
O4 Ca Sc 134.21(16) 12_556 7_455 ?
O4 Ca Sc 134.21(16) 10_456 7_455 ?
O4 Ca Sc 134.21(16) 11_566 7_455 ?
O4 Ca Sc 134.21(16) 2_665 4_556 ?
O4 Ca Sc 45.79(16) 3_565 7_455 ?
O4 Ca Sc 134.21(16) 3_565 4_556 ?
O4 Ca Sc 45.79(16) 12_556 4_556 ?
O4 Ca B3 84.7(3) 2_665 3_565 ?
O4 Ca B3 163.4(3) 2_665 12_556 ?
O4 Ca B3 89.4(3) 3_565 10_456 ?
O4 Ca B3 94.1(3) 11_566 10_456 ?
O4 Ca B3 89.4(3) 11_566 2_665 ?
O4 Ca B3 91.4(3) 2_665 10_456 ?
O4 Ca B3 84.7(3) 12_556 10_456 ?
O4 Ca B3 17.9(3) 3_565 3_565 ?
O4 Ca B3 163.4(3) 12_556 2_665 ?
O4 Ca B3 17.9(3) 12_556 12_556 ?
O4 Ca B3 163.4(3) . 10_456 ?
O4 Ca B3 89.4(3) 10_456 3_565 ?
O4 Ca B3 17.9(3) 2_665 2_665 ?
O4 Ca B3 17.9(3) 10_456 10_456 ?
O4 Ca B3 94.1(3) 3_565 2_665 ?
O4 Ca B3 91.4(3) 12_556 3_565 ?
O4 Ca B3 91.4(3) 10_456 2_665 ?
O4 Ca B3 91.4(3) 3_565 12_556 ?
O4 Ca B3 84.7(3) 11_566 12_556 ?
O4 Ca B3 163.4(3) 11_566 3_565 ?
O4 Ca B3 84.7(3) . 2_665 ?
O4 Ca B3 89.4(3) . 12_556 ?
O4 Ca B3 94.1(3) . 3_565 ?
O4 Ca B3 94.1(3) 10_456 12_556 ?
O4 Ca O4 106.5(4) 3_565 10_456 ?
O4 Ca O4 76.7(3) 3_565 . ?
O4 Ca O4 106.5(4) 12_556 . ?
O4 Ca O4 76.7(3) 10_456 11_566 ?
O4 Ca O4 175.1(4) 10_456 . ?
O4 Ca O4 175.1(4) 2_665 12_556 ?
O4 Ca O4 76.7(3) 10_456 12_556 ?
O4 Ca O4 106.5(4) 2_665 11_566 ?
O4 Ca O4 76.7(3) 2_665 . ?
O4 Ca O4 100.3(4) 3_565 12_556 ?
O4 Ca O4 76.7(3) 12_556 11_566 ?
O4 Ca O4 100.3(4) 11_566 . ?
O4 Ca O4 175.1(4) 3_565 11_566 ?
O4 Ca O4 100.3(4) 2_665 10_456 ?
O4 Ca O4 76.7(3) 2_665 3_565 ?
Rb2 Sc Rb1 56.84(3) 3_665 2_655 ?
Rb2 Sc Rb1 162.80(6) . 2_655 ?
Rb2 Sc Rb1 80.08(3) 2_655 2_655 ?
Rb2 Sc Rb2 115.97(3) 3_665 . ?
Rb2 Sc Rb2 115.97(3) 3_665 2_655 ?
Rb2 Sc Rb2 115.97(3) 2_655 . ?
Rb2 Sc Rb3 101.74(5) 2_655 . ?
Rb2 Sc Rb3 101.74(5) . . ?
Rb2 Sc Rb3 101.74(5) 3_665 . ?
Rb3 Sc Rb1 67.25(4) . 2_655 ?
Ca Sc Rb1 112.75(4) 13_544 2_655 ?
Ca Sc Rb2 78.26(5) 13_544 . ?
Ca Sc Rb2 78.26(5) 13_544 2_655 ?
Ca Sc Rb2 78.26(5) 13_544 3_665 ?
Ca Sc Rb3 180.0 13_544 . ?
O4 Sc Rb1 69.56(15) 13_544 2_655 ?
O4 Sc Rb1 130.6(2) 15_554 2_655 ?
O4 Sc Rb1 122.8(2) 14_654 2_655 ?
O4 Sc Rb2 121.18(17) 13_544 . ?
O4 Sc Rb2 66.6(2) 14_654 3_665 ?
O4 Sc Rb2 66.6(2) 13_544 2_655 ?
O4 Sc Rb2 121.17(18) 15_554 3_665 ?
O4 Sc Rb2 55.7(2) 13_544 3_665 ?
O4 Sc Rb2 55.7(2) 15_554 2_655 ?
O4 Sc Rb2 66.57(19) 15_554 . ?
O4 Sc Rb2 55.7(2) 14_654 . ?
O4 Sc Rb2 121.17(18) 14_654 2_655 ?
O4 Sc Rb3 136.62(16) 15_554 . ?
O4 Sc Rb3 136.62(16) 13_544 . ?
O4 Sc Rb3 136.62(16) 14_654 . ?
O4 Sc Ca 43.38(16) 14_654 13_544 ?
O4 Sc Ca 43.38(16) 13_544 13_544 ?
O4 Sc Ca 43.38(16) 15_554 13_544 ?
O4 Sc O4 73.0(2) 13_544 15_554 ?
O4 Sc O4 73.0(2) 13_544 14_654 ?
O4 Sc O4 73.0(2) 15_554 14_654 ?
O5 Sc Rb1 39.50(19) 3_665 2_655 ?
O5 Sc Rb1 67.22(19) 2_655 2_655 ?
O5 Sc Rb1 123.4(2) . 2_655 ?
O5 Sc Rb2 43.44(17) 3_665 3_665 ?
O5 Sc Rb2 119.40(19) 3_665 2_655 ?
O5 Sc Rb2 119.40(19) 2_655 . ?
O5 Sc Rb2 43.44(17) 2_655 2_655 ?
O5 Sc Rb2 43.44(17) . . ?
O5 Sc Rb2 119.40(19) . 3_665 ?
O5 Sc Rb2 123.73(19) 2_655 3_665 ?
O5 Sc Rb2 123.73(19) . 2_655 ?
O5 Sc Rb2 123.73(19) 3_665 . ?
O5 Sc Rb3 58.37(18) 3_665 . ?
O5 Sc Rb3 58.37(18) 2_655 . ?
O5 Sc Rb3 58.37(18) . . ?
O5 Sc Ca 121.63(18) 3_665 13_544 ?
O5 Sc Ca 121.63(18) . 13_544 ?
O5 Sc Ca 121.63(18) 2_655 13_544 ?
O5 Sc O4 162.9(3) . 13_544 ?
O5 Sc O4 100.9(2) 2_655 13_544 ?
O5 Sc O4 162.9(3) 2_655 14_654 ?
O5 Sc O4 90.0(2) 2_655 15_554 ?
O5 Sc O4 90.0(2) . 14_654 ?
O5 Sc O4 100.9(2) . 15_554 ?
O5 Sc O4 90.0(2) 3_665 13_544 ?
O5 Sc O4 100.9(3) 3_665 14_654 ?
O5 Sc O4 162.9(3) 3_665 15_554 ?
O5 Sc O5 95.0(2) 3_665 2_655 ?
O5 Sc O5 95.0(2) 2_655 . ?
O5 Sc O5 95.0(2) 3_665 . ?
Rb1 B1 Rb1 166.9(5) . 8 ?
Rb1 B1 Rb2 96.5(3) . 8 ?
Rb1 B1 Rb2 96.5(3) 8 8 ?
Rb3 B1 Rb1 83.5(3) . . ?
Rb3 B1 Rb1 83.5(3) . 8 ?
Rb3 B1 Rb2 180.0 . 8 ?
O1 B1 Rb1 120.6(5) . 8 ?
O1 B1 Rb1 120.6(5) 17_556 . ?
O1 B1 Rb1 50.1(2) . . ?
O1 B1 Rb1 50.1(2) 17_556 8 ?
O1 B1 Rb2 125.3(6) 17_556 8 ?
O1 B1 Rb2 125.3(6) . 8 ?
O1 B1 Rb3 54.7(6) 17_556 . ?
O1 B1 Rb3 54.7(6) . . ?
O1 B1 O1 109.4(11) . 17_556 ?
O1 B1 O2 108.5(3) . 17_556 ?
O1 B1 O2 108.5(3) 17_556 . ?
O1 B1 O2 111.3(4) 17_556 17_556 ?
O1 B1 O2 111.3(4) . . ?
O2 B1 Rb1 58.8(3) 17_556 . ?
O2 B1 Rb1 58.8(3) . 8 ?
O2 B1 Rb1 130.7(5) 17_556 8 ?
O2 B1 Rb1 130.7(5) . . ?
O2 B1 Rb2 53.9(6) . 8 ?
O2 B1 Rb2 53.9(6) 17_556 8 ?
O2 B1 Rb3 126.1(6) 17_556 . ?
O2 B1 Rb3 126.1(6) . . ?
O2 B1 O2 107.7(11) 17_556 . ?
Rb1 B2 Rb1 153.1(4) 3_665 . ?
Rb2 B2 Rb1 101.9(3) . . ?
Rb2 B2 Rb1 73.3(2) . 3_665 ?
Rb2 B2 Rb3 146.7(4) . . ?
Rb3 B2 Rb1 87.2(3) . 3_665 ?
Rb3 B2 Rb1 83.3(3) . . ?
O1 B2 Rb1 44.1(5) . . ?
O1 B2 Rb1 142.9(7) . 3_665 ?
O1 B2 Rb2 143.2(7) . . ?
O1 B2 Rb3 58.0(5) . . ?
O1 B2 O3 118.3(9) . . ?
O3 B2 Rb1 131.3(7) . . ?
O3 B2 Rb1 72.9(6) . 3_665 ?
O3 B2 Rb2 69.9(5) . . ?
O3 B2 Rb3 130.3(7) . . ?
O5 B2 Rb1 94.3(6) . . ?
O5 B2 Rb1 59.7(5) . 3_665 ?
O5 B2 Rb2 62.0(5) . . ?
O5 B2 Rb3 84.9(6) . . ?
O5 B2 O1 122.4(9) . . ?
O5 B2 O3 119.3(9) . . ?
Rb1 B3 Rb2 65.3(2) 8 9_565 ?
Rb2 B3 Rb1 94.2(3) 8 8 ?
Rb2 B3 Rb2 136.7(3) 8 9_565 ?
Ca B3 Rb1 130.7(4) . 8 ?
Ca B3 Rb2 83.0(2) . 9_565 ?
Ca B3 Rb2 83.6(2) . 8 ?
O2 B3 Rb1 53.5(5) . 8 ?
O2 B3 Rb2 118.7(7) . 9_565 ?
O2 B3 Rb2 52.3(5) . 8 ?
O2 B3 Ca 134.1(7) . . ?
O2 B3 O3 116.7(9) . . ?
O3 B3 Rb1 112.7(6) . 8 ?
O3 B3 Rb2 134.6(7) . 8 ?
O3 B3 Rb2 88.6(6) . 9_565 ?
O3 B3 Ca 102.7(6) . . ?
O4 B3 Rb1 99.8(7) . 8 ?
O4 B3 Rb2 84.4(6) . 8 ?
O4 B3 Rb2 64.0(6) . 9_565 ?
O4 B3 Ca 30.8(4) . . ?
O4 B3 O2 120.1(10) . . ?
O4 B3 O3 123.2(9) . . ?
Rb1 O1 Rb3 109.6(2) . . ?
B1 O1 Rb1 106.1(4) . . ?
B1 O1 Rb3 100.5(6) . . ?
B2 O1 Rb1 116.1(6) . . ?
B2 O1 Rb3 98.1(6) . . ?
B2 O1 B1 124.1(7) . . ?
Rb2 O2 Rb1 124.5(2) 8 8 ?
B1 O2 Rb1 96.3(4) . 8 ?
B1 O2 Rb2 102.3(6) . 8 ?
B3 O2 Rb1 104.8(6) . 8 ?
B3 O2 Rb2 106.0(6) . 8 ?
B3 O2 B1 124.8(7) . . ?
Rb2 O3 Rb1 77.40(14) . 3_665 ?
B2 O3 Rb1 82.6(6) . 3_665 ?
B2 O3 Rb2 84.0(5) . . ?
B3 O3 Rb1 134.8(7) . 3_665 ?
B3 O3 Rb2 135.8(6) . . ?
B3 O3 B2 122.9(8) . . ?
Ca O4 Rb2 111.3(3) . 9_565 ?
Ca O4 Sc 90.8(2) . 7_455 ?
Sc O4 Rb2 88.3(2) 7_455 9_565 ?
B3 O4 Rb2 94.5(6) . 9_565 ?
B3 O4 Ca 131.3(7) . . ?
B3 O4 Sc 131.9(7) . 7_455 ?
Rb1 O5 Rb3 91.79(17) 3_665 . ?
Rb2 O5 Rb1 85.88(19) . 3_665 ?
Rb2 O5 Rb3 164.7(2) . . ?
Sc O5 Rb1 112.6(3) . 3_665 ?
Sc O5 Rb2 104.9(2) . . ?
Sc O5 Rb3 89.9(2) . . ?
B2 O5 Rb1 96.7(6) . 3_665 ?
B2 O5 Rb2 92.9(6) . . ?
B2 O5 Rb3 72.4(5) . . ?
B2 O5 Sc 146.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 B1 O1 Rb1 168.6(3) 8 . . . ?
Rb1 B1 O1 Rb3 -114.1(3) . . . . ?
Rb1 B1 O1 Rb3 54.5(5) 8 . . . ?
Rb1 B1 O1 B2 138.5(10) . . . . ?
Rb1 B1 O1 B2 -52.9(11) 8 . . . ?
Rb1 B1 O2 Rb1 -168.9(6) . . . 8 ?
Rb1 B1 O2 Rb2 -127.4(3) 8 . . 8 ?
Rb1 B1 O2 Rb2 63.7(7) . . . 8 ?
Rb1 B1 O2 B3 112.9(9) 8 . . . ?
Rb1 B1 O2 B3 -56.0(13) . . . . ?
Rb1 B2 O1 Rb1 -139.4(8) 3_665 . . . ?
Rb1 B2 O1 Rb3 116.5(5) . . . . ?
Rb1 B2 O1 Rb3 -22.8(11) 3_665 . . . ?
Rb1 B2 O1 B1 -134.8(10) . . . . ?
Rb1 B2 O1 B1 85.8(13) 3_665 . . . ?
Rb1 B2 O3 Rb1 -166.3(7) . . . 3_665 ?
Rb1 B2 O3 Rb2 78.02(13) 3_665 . . . ?
Rb1 B2 O3 Rb2 -88.3(7) . . . . ?
Rb1 B2 O3 B3 54.0(13) . . . . ?
Rb1 B2 O3 B3 -139.7(9) 3_665 . . . ?
Rb1 B2 O5 Rb1 -172.62(19) . . . 3_665 ?
Rb1 B2 O5 Rb2 101.2(3) . . . . ?
Rb1 B2 O5 Rb2 -86.2(2) 3_665 . . . ?
Rb1 B2 O5 Rb3 89.7(2) 3_665 . . . ?
Rb1 B2 O5 Rb3 -82.9(2) . . . . ?
Rb1 B2 O5 Sc -21.6(12) . . . . ?
Rb1 B2 O5 Sc 151.0(12) 3_665 . . . ?
Rb1 B3 O2 Rb2 133.3(4) 8 . . 8 ?
Rb1 B3 O2 B1 -108.7(9) 8 . . . ?
Rb1 B3 O3 Rb1 -47.0(9) 8 . . 3_665 ?
Rb1 B3 O3 Rb2 -172.5(4) 8 . . . ?
Rb1 B3 O3 B2 68.2(11) 8 . . . ?
Rb1 B3 O4 Rb2 56.2(4) 8 . . 9_565 ?
Rb1 B3 O4 Ca 179.9(5) 8 . . . ?
Rb1 B3 O4 Sc -35.5(9) 8 . . 7_455 ?
Rb2 B1 O1 Rb1 -65.9(3) 8 . . . ?
Rb2 B1 O1 Rb3 179.999(3) 8 . . . ?
Rb2 B1 O1 B2 72.6(8) 8 . . . ?
Rb2 B1 O2 Rb1 127.4(3) 8 . . 8 ?
Rb2 B1 O2 B3 -119.7(9) 8 . . . ?
Rb2 B2 O1 Rb1 27.5(13) . . . . ?
Rb2 B2 O1 Rb3 144.1(9) . . . . ?
Rb2 B2 O1 B1 -107.3(12) . . . . ?
Rb2 B2 O3 Rb1 -78.02(13) . . . 3_665 ?
Rb2 B2 O3 B3 142.3(10) . . . . ?
Rb2 B2 O5 Rb1 86.2(2) . . . 3_665 ?
Rb2 B2 O5 Rb3 175.9(2) . . . . ?
Rb2 B2 O5 Sc -122.8(11) . . . . ?
Rb2 B3 O2 Rb1 -4.6(7) 9_565 . . 8 ?
Rb2 B3 O2 Rb1 -133.3(4) 8 . . 8 ?
Rb2 B3 O2 Rb2 128.7(4) 9_565 . . 8 ?
Rb2 B3 O2 B1 118.0(9) 8 . . . ?
Rb2 B3 O2 B1 -113.3(8) 9_565 . . . ?
Rb2 B3 O3 Rb1 -168.5(3) 8 . . 3_665 ?
Rb2 B3 O3 Rb1 15.5(7) 9_565 . . 3_665 ?
Rb2 B3 O3 Rb2 65.9(11) 8 . . . ?
Rb2 B3 O3 Rb2 -110.1(7) 9_565 . . . ?
Rb2 B3 O3 B2 -53.3(13) 8 . . . ?
Rb2 B3 O3 B2 130.7(9) 9_565 . . . ?
Rb2 B3 O4 Rb2 149.50(18) 8 . . 9_565 ?
Rb2 B3 O4 Ca 123.7(8) 9_565 . . . ?
Rb2 B3 O4 Ca -86.8(8) 8 . . . ?
Rb2 B3 O4 Sc -91.7(7) 9_565 . . 7_455 ?
Rb2 B3 O4 Sc 57.8(8) 8 . . 7_455 ?
Rb3 B1 O1 Rb1 114.1(3) . . . . ?
Rb3 B1 O1 B2 -107.4(8) . . . . ?
Rb3 B1 O2 Rb1 -52.6(3) . . . 8 ?
Rb3 B1 O2 Rb2 180.0 . . . 8 ?
Rb3 B1 O2 B3 60.3(9) . . . . ?
Rb3 B2 O1 Rb1 -116.5(5) . . . . ?
Rb3 B2 O1 B1 108.6(8) . . . . ?
Rb3 B2 O3 Rb1 70.9(7) . . . 3_665 ?
Rb3 B2 O3 Rb2 148.9(8) . . . . ?
Rb3 B2 O3 B3 -68.8(13) . . . . ?
Rb3 B2 O5 Rb1 -89.7(2) . . . 3_665 ?
Rb3 B2 O5 Rb2 -175.9(2) . . . . ?
Rb3 B2 O5 Sc 61.3(11) . . . . ?
Ca B3 O2 Rb1 -114.3(8) . . . 8 ?
Ca B3 O2 Rb2 18.9(10) . . . 8 ?
Ca B3 O2 B1 136.9(9) . . . . ?
Ca B3 O3 Rb1 98.0(7) . . . 3_665 ?
Ca B3 O3 Rb2 -27.6(10) . . . . ?
Ca B3 O3 B2 -146.8(8) . . . . ?
Ca B3 O4 Rb2 -123.7(8) . . . 9_565 ?
Ca B3 O4 Sc 144.6(14) . . . 7_455 ?
O1 B1 O1 Rb1 114.1(3) 17_556 . . . ?
O1 B1 O1 Rb3 0.000(4) 17_556 . . . ?
O1 B1 O1 B2 -107.4(8) 17_556 . . . ?
O1 B1 O2 Rb1 6.8(7) 17_556 . . 8 ?
O1 B1 O2 Rb1 -113.7(6) . . . 8 ?
O1 B1 O2 Rb2 118.9(7) . . . 8 ?
O1 B1 O2 Rb2 -120.7(7) 17_556 . . 8 ?
O1 B1 O2 B3 119.7(9) 17_556 . . . ?
O1 B1 O2 B3 -0.8(13) . . . . ?
O1 B2 O3 Rb1 141.5(9) . . . 3_665 ?
O1 B2 O3 Rb2 -140.5(9) . . . . ?
O1 B2 O3 B3 1.8(15) . . . . ?
O1 B2 O5 Rb1 -136.4(9) . . . 3_665 ?
O1 B2 O5 Rb2 137.5(9) . . . . ?
O1 B2 O5 Rb3 -46.6(8) . . . . ?
O1 B2 O5 Sc 14.7(18) . . . . ?
O2 B1 O1 Rb1 -125.9(6) . . . . ?
O2 B1 O1 Rb1 -7.5(8) 17_556 . . . ?
O2 B1 O1 Rb3 119.9(7) . . . . ?
O2 B1 O1 Rb3 -121.7(7) 17_556 . . . ?
O2 B1 O1 B2 131.0(8) 17_556 . . . ?
O2 B1 O1 B2 12.6(13) . . . . ?
O2 B1 O2 Rb1 127.4(3) 17_556 . . 8 ?
O2 B1 O2 Rb2 0.003(1) 17_556 . . 8 ?
O2 B1 O2 B3 -119.7(9) 17_556 . . . ?
O2 B3 O3 Rb1 -106.3(9) . . . 3_665 ?
O2 B3 O3 Rb2 128.2(8) . . . . ?
O2 B3 O3 B2 8.9(15) . . . . ?
O2 B3 O4 Rb2 109.6(9) . . . 9_565 ?
O2 B3 O4 Ca -126.7(9) . . . . ?
O2 B3 O4 Sc 17.9(15) . . . 7_455 ?
O3 B2 O1 Rb1 121.4(8) . . . . ?
O3 B2 O1 Rb3 -122.0(8) . . . . ?
O3 B2 O1 B1 -13.4(14) . . . . ?
O3 B2 O5 Rb1 44.2(10) . . . 3_665 ?
O3 B2 O5 Rb2 -42.0(10) . . . . ?
O3 B2 O5 Rb3 134.0(10) . . . . ?
O3 B2 O5 Sc -164.8(7) . . . . ?
O3 B3 O2 Rb1 99.6(9) . . . 8 ?
O3 B3 O2 Rb2 -127.1(8) . . . 8 ?
O3 B3 O2 B1 -9.2(14) . . . . ?
O3 B3 O4 Rb2 -69.4(10) . . . 9_565 ?
O3 B3 O4 Ca 54.3(15) . . . . ?
O3 B3 O4 Sc -161.1(7) . . . 7_455 ?
O4 B3 O2 Rb1 -79.5(10) . . . 8 ?
O4 B3 O2 Rb2 53.8(11) . . . 8 ?
O4 B3 O2 B1 171.8(9) . . . . ?
O4 B3 O3 Rb1 72.8(13) . . . 3_665 ?
O4 B3 O3 Rb2 -52.8(15) . . . . ?
O4 B3 O3 B2 -172.1(10) . . . . ?
O5 B2 O1 Rb1 -58.0(11) . . . . ?
O5 B2 O1 Rb3 58.6(10) . . . . ?
O5 B2 O1 B1 167.2(9) . . . . ?
O5 B2 O3 Rb1 -39.1(9) . . . 3_665 ?
O5 B2 O3 Rb2 39.0(9) . . . . ?
O5 B2 O3 B3 -178.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
